4-(1,1,2,2,3,3,3-heptafluoropropyl)-6-methoxy-2-methylsulfanylpyrimidine

C9H7F7N2OS — CID 138756379

IUPAC4-(1,1,2,2,3,3,3-heptafluoropropyl)-6-methoxy-2-methylsulfanylpyrimidine
SMILESCOc1cc(C(F)(F)C(F)(F)C(F)(F)F)nc(SC)n1
InChIInChI=1S/C9H7F7N2OS/c1-19-5-3-4(17-6(18-5)20-2)7(10,11)8(12,13)9(14,15)16/h3H,1-2H3
InChIKeyWQHBZWZPEBEAER-UHFFFAOYSA-N
MW324.22 g/mol
LogP3.50
Rot. Bonds4

About 4-(1,1,2,2,3,3,3-heptafluoropropyl)-6-methoxy-2-methylsulfanylpyrimidine

4-(1,1,2,2,3,3,3-heptafluoropropyl)-6-methoxy-2-methylsulfanylpyrimidine (PubChem CID 138756379) has the molecular formula C9H7F7N2OS and a molecular weight of 324.22 g/mol. Its IUPAC name is 4-(1,1,2,2,3,3,3-heptafluoropropyl)-6-methoxy-2-methylsulfanylpyrimidine.

Molecular Properties

Compound Name4-(1,1,2,2,3,3,3-heptafluoropropyl)-6-methoxy-2-methylsulfanylpyrimidine
PubChem CID138756379
Molecular FormulaC9H7F7N2OS
Molecular Weight324.22 g/mol
Exact Mass324.02
IUPAC Name4-(1,1,2,2,3,3,3-heptafluoropropyl)-6-methoxy-2-methylsulfanylpyrimidine
SMILESCOc1cc(C(F)(F)C(F)(F)C(F)(F)F)nc(SC)n1
InChIInChI=1S/C9H7F7N2OS/c1-19-5-3-4(17-6(18-5)20-2)7(10,11)8(12,13)9(14,15)16/h3H,1-2H3
InChIKeyWQHBZWZPEBEAER-UHFFFAOYSA-N
XLogP3.50
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.22
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 4-(1,1,2,2,3,3,3-heptafluoropropyl)-6-methoxy-2-methylsulfanylpyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(1,1,2,2,3,3,3-heptafluoropropyl)-6-methoxy-2-methylsulfanylpyrimidine?
The IUPAC name of 4-(1,1,2,2,3,3,3-heptafluoropropyl)-6-methoxy-2-methylsulfanylpyrimidine (CID 138756379) is 4-(1,1,2,2,3,3,3-heptafluoropropyl)-6-methoxy-2-methylsulfanylpyrimidine.
What is the SMILES notation for 4-(1,1,2,2,3,3,3-heptafluoropropyl)-6-methoxy-2-methylsulfanylpyrimidine?
The canonical SMILES for 4-(1,1,2,2,3,3,3-heptafluoropropyl)-6-methoxy-2-methylsulfanylpyrimidine is COc1cc(C(F)(F)C(F)(F)C(F)(F)F)nc(SC)n1.
What is the InChIKey of 4-(1,1,2,2,3,3,3-heptafluoropropyl)-6-methoxy-2-methylsulfanylpyrimidine?
The InChIKey is WQHBZWZPEBEAER-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F7N2OS/c1-19-5-3-4(17-6(18-5)20-2)7(10,11)8(12,13)9(14,15)16/h3H,1-2H3.
What are the key properties of 4-(1,1,2,2,3,3,3-heptafluoropropyl)-6-methoxy-2-methylsulfanylpyrimidine?
4-(1,1,2,2,3,3,3-heptafluoropropyl)-6-methoxy-2-methylsulfanylpyrimidine has a molecular weight of 324.22 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1,2,2,3,3,3-heptafluoropropyl)-6-methoxy-2-methylsulfanylpyrimidine is sourced from PubChem (CID 138756379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).